Re: [QE-users] Geometry optimization using lfcpopt exited without any error message

Jibiao Li Thu, 09 Jul 2020 19:57:13 -0700

Hi, Minoru


What I saw in your email is the garbled codes. Could you please reply again to 
my email box: [email protected]


Let me repeat the previous email 


I am performing calculations of geometry optimization using lfcpopt (QE develop 
version), but the calculation always exited after the first step of the 
optimization. Prior to the second optimization step, It simply stopped after 
the following message:


&nbsp;&nbsp; &nbsp; Writing output data file ./atop.save/
(exited without any error message)


What's wrong with my calculations? Is it a bug of the code

&nbsp;&amp;CONTROL
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
&nbsp; calculation = 'relax' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
&nbsp; restart_mode = 'from_scratch' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; outdir = './' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 
&nbsp; &nbsp; pseudo_dir = '/home/pc/pseudo/PAW' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; prefix = 'atop' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; tstress = .true. ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; tprnfor = .true. ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; lfcpopt = .TRUE.,
&nbsp;/
&nbsp;&amp;SYSTEM
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; ibrav = 8,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; celldm(1) = 15.596671813,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; celldm(2) = 1.154699881261,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; celldm(3) = 2.876257,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; nat = 51,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; ntyp = 3,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; ecutwfc = 49 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; ecutrho = 411 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
&nbsp; occupations = 'smearing' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; degauss = 0.05D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; smearing = 'methfessel-paxton' ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; vdw_corr = 'DFT-D',
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 &nbsp; &nbsp; fcp_mu =&nbsp; 0.1854,
&nbsp; &nbsp; &nbsp;&nbsp; &nbsp; assume_isolated = 'esm',
&nbsp; &nbsp; &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
&nbsp; esm_bc = 'bc3',
&nbsp;/
&nbsp;&amp;ELECTRONS
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 
&nbsp; mixing_beta = 0.2D0 ,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; diagonalization 
= 'david' ,
&nbsp;/
&amp;IONS
/
ATOMIC_SPECIES
&nbsp; &nbsp; O &nbsp; 15.999&nbsp; O.pbe-n-kjpaw_psl.1.0.0.UPF 
&nbsp; &nbsp; H &nbsp; 1.0079&nbsp; H.pbe-kjpaw_psl.1.0.0.UPF
&nbsp;&nbsp; Pd &nbsp; 106.40&nbsp; Pd.pbe-n-kjpaw_psl.1.0.0.UPF 
ATOMIC_POSITIONS angstrom 
H&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 3.749292613 &nbsp; 5.567569316 &nbsp; 
9.134421266
H&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 3.803720062 &nbsp; 4.024397884 &nbsp; 
9.087662377
O&nbsp;&nbsp;&nbsp; &nbsp; &nbsp; 3.173832077 &nbsp; 4.774393547 &nbsp; 
9.142099838
Pd&nbsp; &nbsp; &nbsp; -0.015321105 &nbsp; 9.523398271 &nbsp; 6.774164621
Pd&nbsp;&nbsp; &nbsp; &nbsp; 2.722844638 &nbsp; 4.758595557 &nbsp; 6.785562209
Pd&nbsp;&nbsp; &nbsp; &nbsp; 5.490883134 &nbsp; 9.523895908 &nbsp; 6.777071069
Pd&nbsp;&nbsp; &nbsp; &nbsp; 8.228806411 &nbsp; 4.758298844 &nbsp; 6.770864880
Pd&nbsp;&nbsp; &nbsp; &nbsp; 1.356930947 &nbsp; 2.368010181 &nbsp; 6.769560450
Pd&nbsp;&nbsp; &nbsp; &nbsp; 4.119325735 &nbsp; 7.149818888 &nbsp; 6.768390428
Pd&nbsp;&nbsp; &nbsp; &nbsp; 6.862178456 &nbsp; 2.372021282 &nbsp; 6.778917989
Pd&nbsp;&nbsp; &nbsp; &nbsp; 2.738593954 &nbsp; 9.523860670 &nbsp; 6.777549970
Pd&nbsp;&nbsp; &nbsp; &nbsp; 5.494886254 &nbsp; 4.759214643 &nbsp; 6.766979210
Pd&nbsp;&nbsp; &nbsp; &nbsp; 1.358442938 &nbsp; 7.149196831 &nbsp; 6.769444322
Pd&nbsp;&nbsp; &nbsp; &nbsp; 4.118144062 &nbsp; 2.368040151 &nbsp; 6.768758108
Pd&nbsp;&nbsp; &nbsp; &nbsp; 6.862965497 &nbsp; 7.145267601 &nbsp; 6.777586390
Pd &nbsp; &nbsp; 0.000000000&nbsp; &nbsp; 6.353486495&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 2.751140354&nbsp; &nbsp; 1.588371624&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 5.502280707&nbsp; &nbsp; 6.353486495&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 8.253421061&nbsp; &nbsp; 1.588371624&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 1.375570177&nbsp; &nbsp; 8.736043930&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 4.126710530&nbsp; &nbsp; 3.970929059&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 6.877850884&nbsp; &nbsp; 8.736043930&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 2.751140354&nbsp; &nbsp; 6.353486495&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 5.502280707&nbsp; &nbsp; 1.588371624&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 1.375570177&nbsp; &nbsp; 3.970929059&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 4.126710530&nbsp; &nbsp; 8.736043930&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 6.877850884&nbsp; &nbsp; 3.970929059&nbsp; &nbsp; 
4.492593385&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 0.000000000&nbsp; &nbsp; 3.176743247&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0
Pd &nbsp; &nbsp; 2.751140354&nbsp; &nbsp; 7.941858119&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 5.502280707&nbsp; &nbsp; 3.176743247&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 8.253421061&nbsp; &nbsp; 7.941858119&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 1.375570177&nbsp; &nbsp; 5.559300683&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 4.126710530&nbsp; &nbsp; 0.794185812&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 6.877850884&nbsp; &nbsp; 5.559300683&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 2.751140354&nbsp; &nbsp; 3.176743247&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 5.502280707&nbsp; &nbsp; 7.941858119&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 1.375570177&nbsp; &nbsp; 0.794185812&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 4.126710530&nbsp; &nbsp; 5.559300683&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 6.877850884&nbsp; &nbsp; 0.794185812&nbsp; &nbsp; 
2.246296693&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 0.000000000&nbsp; &nbsp; 9.530229742&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 2.751140354&nbsp; &nbsp; 4.765114871&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 5.502280707&nbsp; &nbsp; 9.530229742&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 8.253421061&nbsp; &nbsp; 4.765114871&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 1.375570177&nbsp; &nbsp; 2.382557436&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 4.126710530&nbsp; &nbsp; 7.147672307&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 6.877850884&nbsp; &nbsp; 2.382557436&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 2.751140354&nbsp; &nbsp; 9.530229742&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 5.502280707&nbsp; &nbsp; 4.765114871&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 1.375570177&nbsp; &nbsp; 7.147672307&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 4.126710530&nbsp; &nbsp; 2.382557436&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
Pd &nbsp; &nbsp; 6.877850884&nbsp; &nbsp; 7.147672307&nbsp; &nbsp; 
0.000000000&nbsp; 0 0 0&nbsp;&nbsp; &nbsp; &nbsp; 
K_POINTS automatic 
&nbsp; 4 4 1 &nbsp; 0 0 0 






------------------ Original ------------------
From:                                                                           
                                             "Quantum ESPRESSO users Forum"     
                                                                               
<[email protected]&gt;;
Date:&nbsp;Fri, Jul 10, 2020 10:40 AM
To:&nbsp;"Quantum ESPRESSO users Forum"<[email protected]&gt;;

Subject:&nbsp;Re: [QE-users] Geometry optimization using lfcpopt exited without 
any error message



A R Bd]  M &amp;   $d u Nu  j)K y 7  _P@?0?2   x   1     < {T1  )  G u  5  y 
?1?0  z ] m @?0?2    ]|k _}??wm} u?? F y  A R A'



Dr. Jibiao Li, 
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: [email protected], [email protected], [email protected]
Homepage: https://www.researchgate.net/profile/Jibiao_Li

_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Geometry optimization using lfcpopt exited without any error message

Reply via email to